GFN2-xTB with CREST; constrained dihedral scans
Me2bpy neutral-acid linker model · Model
Neutral-acid linker conformer search and N-C-C-N dihedral scan.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| anti-to-syn energy barrier | approximately 25 | — | — | Text Approximate | p010 / journal page 93 · Structure analysis · Fig. 3 |